4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine

C50H35N3O — CID 163820013

IUPAC4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
SMILESC#Cc1ccc2c(c1)C(C)(C)c1cc(-c3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)ccc4c3oc3ccccc34)ccc1-2
InChIInChI=1S/C50H35N3O/c1-4-31-19-25-38-39-26-24-36(30-43(39)50(2,3)42(38)29-31)45-37(27-28-41-40-17-11-12-18-44(40)54-46(41)45)32-20-22-35(23-21-32)49-52-47(33-13-7-5-8-14-33)51-48(53-49)34-15-9-6-10-16-34/h1,5-30,47H,2-3H3,(H,51,52,53)
InChIKeyNUOJYPXHCFZQFH-UHFFFAOYSA-N
MW693.85 g/mol
LogP11.70
Rot. Bonds5

About 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine

4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine (PubChem CID 163820013) has the molecular formula C50H35N3O and a molecular weight of 693.85 g/mol. Its IUPAC name is 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
PubChem CID163820013
Molecular FormulaC50H35N3O
Molecular Weight693.85 g/mol
Exact Mass693.28
IUPAC Name4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
SMILESC#Cc1ccc2c(c1)C(C)(C)c1cc(-c3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)ccc4c3oc3ccccc34)ccc1-2
InChIInChI=1S/C50H35N3O/c1-4-31-19-25-38-39-26-24-36(30-43(39)50(2,3)42(38)29-31)45-37(27-28-41-40-17-11-12-18-44(40)54-46(41)45)32-20-22-35(23-21-32)49-52-47(33-13-7-5-8-14-33)51-48(53-49)34-15-9-6-10-16-34/h1,5-30,47H,2-3H3,(H,51,52,53)
InChIKeyNUOJYPXHCFZQFH-UHFFFAOYSA-N
XLogP11.70
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine with MolForge

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Related Compounds

6-(6-dibenzofuran-2-yldibenzofuran-2-yl)-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166961200
4-[3-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 174245608
4-(1-dibenzofuran-4-yl-9,9-dimethylfluoren-4-yl)-2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazine
CID 137099451
3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 138513984
5-[9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)dibenzofuran-4-yl]dibenzofuran-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 166914549
3-dibenzofuran-4-yl-9-[3-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]carbazole
CID 170137075
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170411210
4-(3-naphtho[1,2-b][1]benzofuran-5-yldibenzofuran-1-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170248755
2-[6-dibenzofuran-2-yl-4-(4-phenylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156575051
5-[6-dibenzofuran-1-yl-7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 156574729
9-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-3-phenylcarbazole
CID 146395780
9-[9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]dibenzofuran-4-yl]-3-phenylcarbazole
CID 167200797

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?
The IUPAC name of 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine (CID 163820013) is 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine is C#Cc1ccc2c(c1)C(C)(C)c1cc(-c3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)ccc4c3oc3ccccc34)ccc1-2.
What is the InChIKey of 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?
The InChIKey is NUOJYPXHCFZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N3O/c1-4-31-19-25-38-39-26-24-36(30-43(39)50(2,3)42(38)29-31)45-37(27-28-41-40-17-11-12-18-44(40)54-46(41)45)32-20-22-35(23-21-32)49-52-47(33-13-7-5-8-14-33)51-48(53-49)34-15-9-6-10-16-34/h1,5-30,47H,2-3H3,(H,51,52,53).
What are the key properties of 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine?
4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine has a molecular weight of 693.85 g/mol, XLogP of 11.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(7-ethynyl-9,9-dimethylfluoren-2-yl)dibenzofuran-3-yl]phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 163820013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).